2-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid

C21H23NO6 — CID 120687330

IUPAC2-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid
SMILESCOc1ccc(C(=O)CCCC(=O)Nc2ccc(OCC(=O)O)cc2C)cc1
InChIInChI=1S/C21H23NO6/c1-14-12-17(28-13-21(25)26)10-11-18(14)22-20(24)5-3-4-19(23)15-6-8-16(27-2)9-7-15/h6-12H,3-5,13H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyYTPUHFWIAKBLJM-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.46
Rot. Bonds10

About 2-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid

2-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid (PubChem CID 120687330) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid
PubChem CID120687330
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name2-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid
SMILESCOc1ccc(C(=O)CCCC(=O)Nc2ccc(OCC(=O)O)cc2C)cc1
InChIInChI=1S/C21H23NO6/c1-14-12-17(28-13-21(25)26)10-11-18(14)22-20(24)5-3-4-19(23)15-6-8-16(27-2)9-7-15/h6-12H,3-5,13H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyYTPUHFWIAKBLJM-UHFFFAOYSA-N
XLogP3.46
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetic acid
CID 119231456
2-[4-(butanoylamino)-3-methylphenoxy]acetic acid
CID 119231512
2-[4-[[5-(diethylamino)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid
CID 119231553
N,N'-bis(4-methoxy-2-methylphenyl)decanediamide
CID 10836848
2-[4-[4-(3-acetylphenoxy)butanoylamino]-3-methylphenoxy]acetic acid
CID 119231587
N-(4-chloro-2-methoxy-5-methylphenyl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 55914142
N-(2-amino-5-methoxyphenyl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 119421073
2-[4-[4-(2-chlorophenoxy)butanoylamino]-3-methylphenoxy]acetic acid
CID 119231408
2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid
CID 119231825
methyl 2-[4-(4-aminobutanoylamino)-3-methylphenoxy]acetate
CID 119299848
2-[4-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]-3-methylphenoxy]acetic acid
CID 120524790
2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylphenoxy]acetic acid
CID 119231676

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid (CID 120687330) is 2-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid is COc1ccc(C(=O)CCCC(=O)Nc2ccc(OCC(=O)O)cc2C)cc1.
What is the InChIKey of 2-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid?
The InChIKey is YTPUHFWIAKBLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-14-12-17(28-13-21(25)26)10-11-18(14)22-20(24)5-3-4-19(23)15-6-8-16(27-2)9-7-15/h6-12H,3-5,13H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 2-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid?
2-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid has a molecular weight of 385.42 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid is sourced from PubChem (CID 120687330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).